PubChemLite - 93857-42-2 (C17H6F31O4P)

Structural Information

Molecular Formula

SMILES

C(COP(=O)(O)O)C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C17H6F31O4P/c18-3(19,1-2-52-53(49,50)51)5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)14(39,40)12(35,36)10(31,32)8(27,28)6(23,24)4(20,16(43,44)45)17(46,47)48/h1-2H2,(H2,49,50,51)

InChIKey

JXRICVNTWCQEIT-UHFFFAOYSA-N

Compound name

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,16,16,16-octacosafluoro-15-(trifluoromethyl)hexadecyl] dihydrogen phosphate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	894.95815	233.0
[M+Na]+	916.94009	232.8
[M-H]-	892.94359	246.5
[M+NH4]+	911.98469	244.5
[M+K]+	932.91403	248.1
[M+H-H2O]+	876.94813	214.3
[M+HCOO]-	938.94907	247.0
[M+CH3COO]-	952.96472	273.3
[M+Na-2H]-	914.92554	232.0
[M]+	893.95032	230.2
[M]-	893.95142	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

894.95815

233.0

[M+Na]+

916.94009

232.8

[M-H]-

892.94359

246.5

[M+NH4]+

911.98469

244.5

[M+K]+

932.91403

248.1

[M+H-H2O]+

876.94813

214.3

[M+HCOO]-

938.94907

247.0

[M+CH3COO]-

952.96472

273.3

[M+Na-2H]-

914.92554

232.0

[M]+

893.95032

230.2

[M]-

893.95142

230.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

93857-42-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe